2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C20H26N4O6S — CID 21019192

IUPAC2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C20H26N4O6S/c1-2-29-12-13-30-11-5-10-21-20(25)17-8-9-19(22-14-17)24-23-15-16-6-3-4-7-18(16)31(26,27)28/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,21,25)(H,22,24)(H,26,27,28)/b23-15+
InChIKeyJBJMOTOFPWMUBE-HZHRSRAPSA-N
MW450.52 g/mol
LogP1.95
Rot. Bonds13

About 2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 21019192) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID21019192
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C20H26N4O6S/c1-2-29-12-13-30-11-5-10-21-20(25)17-8-9-19(22-14-17)24-23-15-16-6-3-4-7-18(16)31(26,27)28/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,21,25)(H,22,24)(H,26,27,28)/b23-15+
InChIKeyJBJMOTOFPWMUBE-HZHRSRAPSA-N
XLogP1.95
TPSA139.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 21019192) is 2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.
What is the InChIKey of 2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is JBJMOTOFPWMUBE-HZHRSRAPSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-2-29-12-13-30-11-5-10-21-20(25)17-8-9-19(22-14-17)24-23-15-16-6-3-4-7-18(16)31(26,27)28/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,21,25)(H,22,24)(H,26,27,28)/b23-15+.
What are the key properties of 2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 450.52 g/mol, XLogP of 1.95, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[5-[3-(2-ethoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 21019192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).